ID: ALA5093560

Max Phase: Preclinical

Molecular Formula: C43H51N11O9S

Molecular Weight: 898.02

Molecule Type: Unknown

Representations

Canonical SMILES:  Cc1ncc(-c2ccnc(Nc3ccc(S(=O)(=O)CCCc4cn(CCOCCOCCOCCNc5cccc6c5C(=O)N(C5CCC(=O)NC5=O)C6=O)nn4)cc3)n2)n1C(C)C

Standard InChI:  InChI=1S/C43H51N11O9S/c1-28(2)53-29(3)46-26-37(53)34-15-16-45-43(48-34)47-30-9-11-32(12-10-30)64(59,60)25-5-6-31-27-52(51-50-31)18-20-62-22-24-63-23-21-61-19-17-44-35-8-4-7-33-39(35)42(58)54(41(33)57)36-13-14-38(55)49-40(36)56/h4,7-12,15-16,26-28,36,44H,5-6,13-14,17-25H2,1-3H3,(H,45,47,48)(H,49,55,56)

Standard InChI Key:  AKHSXHXLQGTLRL-UHFFFAOYSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 898.02

Molecular Weight (Monoisotopic): 897.3592

AlogP: 3.53

#Rotatable Bonds: 23

Polar Surface Area: 243.75

Molecular Species: NEUTRAL

HBA: 18

HBD: 3

#RO5 Violations: 2

HBA (Lipinski): 20

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 11.33

CX Basic pKa: 6.00

CX LogP: 2.32

CX LogD: 2.30

Aromatic Rings: 5

Heavy Atoms: 64

QED Weighted: 0.06

Np Likeness Score: -1.39

References

1. Hati S, Zallocchi M, Hazlitt R, Li Y, Vijayakumar S, Min J, Rankovic Z, Lovas S, Zuo J..  (2021)  AZD5438-PROTAC: A selective CDK2 degrader that protects against cisplatin- and noise-induced hearing loss.,  226  [PMID:34560429] [10.1016/j.ejmech.2021.113849]

Source

Source(1):

• Scientific Literature